查询词典 PESS

At the same time, the calculated four renormalized PDDCSs indicate that products are strongly polarized at three scattering angles, which can ascribe to three transition states on both PESs.

同时，计算的四个重整化极化依赖微分截面显示产物在三个散射角被强烈极化，这与在两个势能面上的三个过渡态有关。

These two PESs may have two possible spin crossings at entrance and exit channels, respectively, and the minimum energy path is suggested to be 〓〓〓 H〓O.

OsO〓与甲烷的脱水反应机理此反应的极小能量反应路径只与四重态和二重态两个自旋态的势能面有关。

In this dissertation, several kinds of PESs were constructed by using the precise quantum chemistry program Xi'an-CI written by our group;besides the program was modified to expand and perfect its function.

本文运用我们小组自行开发的精确量子计算程序Xi'an-CI，针对具体体系构建不同性质的势能面，同时根据需要扩展完善Xi'an-CI的功能。

With the ab initio PESs, we calculate the ro-vibrational energy levels of three dimers and their isotopomers using Sinc-DVR method.

预测了三个体系的振动束缚态和波函数，从Ar原子到He原子，零点能依次升高。

The mechanism of the dehydrogenation reaction of Os〓 with methane The minimum energy reaction path of this reaction is found not to be one of three PESs of a certain spin state, but to involve the crossings between each two adiabatic surfaces of three spin states.

本文主要用UB3LYP方法，结合相对论赝势，系统地研究了气相Os〓及其氧化物阳离子OsO〓（n=1-3）与甲烷的反应以及气相FeO〓与乙烯的反应的机理。

The calculated results show that vibrational state of HCl influences its reaction probabilities greatly, the feature of PESs plays considerable role for how rotational state affecting its reaction probabilities , and the reaction probabilities appear 'Gold Rule'.

其计算结果表明，振动量子态对反应几率影响很大；势能面的地形对转动量子态如何影响反应几率起重要作用；反应几率表现出&黄金规则&。

The mechanism of the dehydrogenation reaction of OsO〓 with methane For the reaction, OsO〓+CH〓→OOs〓+H〓, the minimum energy reaction path involves two PESs of quartet and doublet states.

因此整个反应的速率决定步骤是分子氢从二重态的亚甲基二氢化物中还原消去，能垒大约为30.4kcal/mol.c。

Methods Under 50 Hz, various different amplitudes PESs (25 mV, 50 mV, 100 mV, 200 mV, 400 mV, 800 mV, 1600 mV, 3200 mV) acted on ECs for 6 h respectively.

选择在50Hz频率，幅值分别为25mV， 50mV， 100mV， 200mV， 400mV， 800mV， 1600mV， 3200mV的电刺激6h作用于内皮细胞。

According to the clear water experiment, aeration performance of the new equipment is good with high total oxygen transfer coefficient and oxygen utilization ratio.

曝气设备的动力效率在叶轮转速为120rpm～150rpm时取得最大值，此时氧利用率和充氧能力也具有较高值。

The environmental stability of that world - including its crushing pressures and icy darkness - means that some of its most famous inhabitants have survived for eons as evolutionary throwbacks, their bodies undergoing little change.

稳定的海底环境─包括能把人压扁的压力和冰冷的黑暗─意谓海底某些最知名的栖居生物已以演化返祖的样态活了万世，形体几无变化。